2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

C18H22BrNO5S2 — CID 17429230

IUPAC2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1OC
InChIInChI=1S/C18H22BrNO5S2/c1-23-16-9-15(19)18(10-17(16)24-2)27(21,22)20(11-13-5-3-7-25-13)12-14-6-4-8-26-14/h4,6,8-10,13H,3,5,7,11-12H2,1-2H3
InChIKeyWXZZRVFZVFMTSV-UHFFFAOYSA-N
MW476.41 g/mol
LogP3.90
Rot. Bonds8

About 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide

2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 17429230) has the molecular formula C18H22BrNO5S2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID17429230
Molecular FormulaC18H22BrNO5S2
Molecular Weight476.41 g/mol
Exact Mass475.01
IUPAC Name2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1OC
InChIInChI=1S/C18H22BrNO5S2/c1-23-16-9-15(19)18(10-17(16)24-2)27(21,22)20(11-13-5-3-7-25-13)12-14-6-4-8-26-14/h4,6,8-10,13H,3,5,7,11-12H2,1-2H3
InChIKeyWXZZRVFZVFMTSV-UHFFFAOYSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 112823045
6-methoxy-3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide
CID 100648971
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 60681211
2-bromo-4,5-dimethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9188295
3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 39982805
4-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 6971383
4-ethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55386619
4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1154153
3-fluoro-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46458741
1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 6551564
5-bromo-N-(furan-2-ylmethyl)-2-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 6618527
3-(tert-butylsulfamoyl)-4-methoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 55389080

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 17429230) is 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)N(Cc2cccs2)CC2CCCO2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is WXZZRVFZVFMTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO5S2/c1-23-16-9-15(19)18(10-17(16)24-2)27(21,22)20(11-13-5-3-7-25-13)12-14-6-4-8-26-14/h4,6,8-10,13H,3,5,7,11-12H2,1-2H3.
What are the key properties of 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 476.41 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 17429230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).